4-Fluoro-1,3-dioxolan-2-one

• CAS: 114435-02-8
• Catalog Number: ACM114435028-2
• Category: Renewable & Alternative Energy
• Molecular Weight: 106.05
• Molecular Formula: C3H3FO3
• Description: Liquid
• Synonyms: 4-Fluoro-2-oxo-1,3-dioxolane
• IUPAC Name: 4-fluoro-1,3-dioxolan-2-one
• Canonical SMILES: C1C(OC(=O)O1)F
• InChI: InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2
• InChI Key: SBLRHMKNNHXPHG-UHFFFAOYSA-N
• Boiling Point: 210 °C
• Melting Point: 20 °C
• Flash Point: 102 °C
• Appearance: Colorless to Light yellow clear liquid
• Application: 4-Fluoro-1,3-dioxolan-2-one serves as an essential electrolyte additive in lithium-ion batteries, primarily enhancing the performance and longevity of these energy systems. By facilitating the formation of a thin, smooth, and stable solid electrolyte interphase (SEI) layer on the anode, it significantly increases cycling efficiency and retention of discharge capacity. This additive also improves battery capacity and performance at low temperatures due to its high dielectric constant and its ability to better integrate into the battery system thanks to the presence of fluorine atoms. Consequently, 4-Fluoro-1,3-dioxolan-2-one not only inhibits electrolyte decomposition but also contributes to a tightly bonded SEI film, thereby improving the specific capacity, cycle stability, and cycle life of lithium-ion batteries. Its role extends beyond electrochemistry, as it also functions as an intermediate in organic synthesis, underscoring its versatility in various chemical applications.
• Storage: Store under inert gas
• Complexity: 92.2
• Condition To Avoid: Moisture Sensitive,Heat Sensitive
• Covalently-Bonded Unit Count: 1
• EC Number: 483-360-5;601-313-0
• Exact Mass: 106.006622g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Heavy Atom Count: 7
• MDL Number: MFCD06247543
• Monoisotopic Mass: 106.006622g/mol
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Refractive Index: 1.4
• Rotatable Bond Count: 0
• Signal Word: Warning
• Specific Gravity: 1.50
• XLogP3: -0.3

Custom Q&A

What is the molecular formula of 4-Fluoro-1,3-dioxolan-2-one?

The molecular formula is C3H3FO3.

What is the molecular weight of 4-Fluoro-1,3-dioxolan-2-one?

The molecular weight is 106.05 g/mol.

What is the IUPAC name of 4-Fluoro-1,3-dioxolan-2-one?

The IUPAC name is 4-fluoro-1,3-dioxolan-2-one.

What is the InChI of 4-Fluoro-1,3-dioxolan-2-one?

The InChI is InChI=1S/C3H3FO3/c4-2-1-6-3(5)7-2/h2H,1H2.

What is the InChIKey of 4-Fluoro-1,3-dioxolan-2-one?

The InChIKey is SBLRHMKNNHXPHG-UHFFFAOYSA-N.

What is the canonical SMILES of 4-Fluoro-1,3-dioxolan-2-one?

The canonical SMILES is C1C(OC(=O)O1)F.

What is the CAS number of 4-Fluoro-1,3-dioxolan-2-one?

The CAS number is 114435-02-8.

What is the EC number of 4-Fluoro-1,3-dioxolan-2-one?

The EC number is 483-360-5 and 601-313-0.

What is the XLogP3 value of 4-Fluoro-1,3-dioxolan-2-one?

The XLogP3 value is -0.3.

Is 4-Fluoro-1,3-dioxolan-2-one a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 96-49-1

• 114435-02-8

Reference: [1] Patent: CN108033943, 2018, A, . Location in patent: Paragraph 0020; 0024; 0025

Upstream Synthesis Route 2

• 96-49-1

• 114435-02-8

Reference: [1] Patent: US2006/167279, 2006, A1, . Location in patent: Page/Page column 3-5

Upstream Synthesis Route 3

• 3967-54-2

• 114435-02-8

Reference: [1] Patent: US2011/9644, 2011, A1, . Location in patent: Page/Page column 9-10

Upstream Synthesis Route 4

• 304881-41-2

• 114435-02-8

Reference: [1]Tetrahedron,2001,vol. 57,p. 9067 - 9072